4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol

C33H36N2O2S — CID 136777569

About 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol

4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol (PubChem CID 136777569) has the molecular formula C33H36N2O2S and a molecular weight of 524.73 g/mol. Its IUPAC name is 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol.

Molecular Properties

• Compound Name: 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol
• PubChem CID: 136777569
• Molecular Formula: C33H36N2O2S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol
• SMILES: CCC1=C(C)C2=N/C1=C\c1cc(c(O)c(C)c1O)/C=C1/N=C(/C=c3\s/c(c(CC)c3CC)=C\2)C(C)=C1CC
• InChI: InChI=1S/C33H36N2O2S/c1-8-22-17(5)26-15-30-24(10-3)25(11-4)31(38-30)16-27-18(6)23(9-2)29(35-27)14-21-12-20(13-28(22)34-26)32(36)19(7)33(21)37/h12-16,36-37H,8-11H2,1-7H3/b28-13-,29-14+,30-15-,31-16-
• InChIKey: YJHUOFCBFKHONZ-IKUNEBNNSA-N
• XLogP: 6.91
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol?

The IUPAC name of 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol (CID 136777569) is 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol.

What is the SMILES notation for 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol?

The canonical SMILES for 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol is CCC1=C(C)C2=N/C1=C\c1cc(c(O)c(C)c1O)/C=C1/N=C(/C=c3\s/c(c(CC)c3CC)=C\2)C(C)=C1CC.

What is the InChIKey of 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol?

The InChIKey is YJHUOFCBFKHONZ-IKUNEBNNSA-N. The full InChI is InChI=1S/C33H36N2O2S/c1-8-22-17(5)26-15-30-24(10-3)25(11-4)31(38-30)16-27-18(6)23(9-2)29(35-27)14-21-12-20(13-28(22)34-26)32(36)19(7)33(21)37/h12-16,36-37H,8-11H2,1-7H3/b28-13-,29-14+,30-15-,31-16-.

What are the key properties of 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol?

4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol has a molecular weight of 524.73 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol is sourced from PubChem (CID 136777569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).